sodium 3-(benzylamino)-5-phenylthiophene-2-carboxylate

C18H14NNaO2S — CID 23677633

IUPACsodium 3-(benzylamino)-5-phenylthiophene-2-carboxylate
SMILESO=C([O-])c1sc(-c2ccccc2)cc1NCc1ccccc1.[Na+]
InChIInChI=1S/C18H15NO2S.Na/c20-18(21)17-15(19-12-13-7-3-1-4-8-13)11-16(22-17)14-9-5-2-6-10-14;/h1-11,19H,12H2,(H,20,21);/q;+1/p-1
InChIKeyNFXAGUHNMCMRKV-UHFFFAOYSA-M
MW331.37 g/mol
LogP0.39
Rot. Bonds5

About sodium 3-(benzylamino)-5-phenylthiophene-2-carboxylate

sodium 3-(benzylamino)-5-phenylthiophene-2-carboxylate (PubChem CID 23677633) has the molecular formula C18H14NNaO2S and a molecular weight of 331.37 g/mol. Its IUPAC name is sodium 3-(benzylamino)-5-phenylthiophene-2-carboxylate.

Molecular Properties

Compound Namesodium 3-(benzylamino)-5-phenylthiophene-2-carboxylate
PubChem CID23677633
Molecular FormulaC18H14NNaO2S
Molecular Weight331.37 g/mol
Exact Mass331.06
IUPAC Namesodium 3-(benzylamino)-5-phenylthiophene-2-carboxylate
SMILESO=C([O-])c1sc(-c2ccccc2)cc1NCc1ccccc1.[Na+]
InChIInChI=1S/C18H15NO2S.Na/c20-18(21)17-15(19-12-13-7-3-1-4-8-13)11-16(22-17)14-9-5-2-6-10-14;/h1-11,19H,12H2,(H,20,21);/q;+1/p-1
InChIKeyNFXAGUHNMCMRKV-UHFFFAOYSA-M
XLogP0.39
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of sodium 3-(benzylamino)-5-phenylthiophene-2-carboxylate?
The IUPAC name of sodium 3-(benzylamino)-5-phenylthiophene-2-carboxylate (CID 23677633) is sodium 3-(benzylamino)-5-phenylthiophene-2-carboxylate.
What is the SMILES notation for sodium 3-(benzylamino)-5-phenylthiophene-2-carboxylate?
The canonical SMILES for sodium 3-(benzylamino)-5-phenylthiophene-2-carboxylate is O=C([O-])c1sc(-c2ccccc2)cc1NCc1ccccc1.[Na+].
What is the InChIKey of sodium 3-(benzylamino)-5-phenylthiophene-2-carboxylate?
The InChIKey is NFXAGUHNMCMRKV-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15NO2S.Na/c20-18(21)17-15(19-12-13-7-3-1-4-8-13)11-16(22-17)14-9-5-2-6-10-14;/h1-11,19H,12H2,(H,20,21);/q;+1/p-1.
What are the key properties of sodium 3-(benzylamino)-5-phenylthiophene-2-carboxylate?
sodium 3-(benzylamino)-5-phenylthiophene-2-carboxylate has a molecular weight of 331.37 g/mol, XLogP of 0.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-(benzylamino)-5-phenylthiophene-2-carboxylate is sourced from PubChem (CID 23677633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).